UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-propyl-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidine 4-propyl-1-[2-[(2S)-pyrrolidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 8.42 -104.83 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.18 7.24 -31.13 2 2 1 16 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-1-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperidine 4-propyl-1-[2-[(2R)-pyrrolidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 8.51 -105.07 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.18 7.14 -33.44 2 2 1 16 225.4 5 ↓

Analogs

42447430
42447430
42447432
42447432

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Popular Name: 4-ethyl-4-methyl-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidine 4-ethyl-4-methyl-1-[2-[(2S)-pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 7.79 -105.82 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.68 6.61 -31.27 2 2 1 16 225.4 4 ↓
Mid Mid (pH 6-8) 2.68 5.55 -35.12 2 2 1 20 225.4 4 ↓

Analogs

42447430
42447430
42447432
42447432

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-4-methyl-1-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperidine 4-ethyl-4-methyl-1-[2-[(2R)-pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 7.86 -105.81 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.68 6.5 -33.58 2 2 1 16 225.4 4 ↓
Mid Mid (pH 6-8) 2.68 5.63 -34.7 2 2 1 20 225.4 4 ↓

Analogs

42447430
42447430
42447432
42447432

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-diethyl-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidine 4,4-diethyl-1-[2-[(2S)-pyrrolidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.26 -106.75 3 2 2 21 240.435 5 ↓
Hi High (pH 8-9.5) 3.02 7.08 -31.79 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.02 6.02 -34.58 2 2 1 20 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-diethyl-1-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperidine 4,4-diethyl-1-[2-[(2R)-pyrrolidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.35 -107.24 3 2 2 21 240.435 5 ↓
Hi High (pH 8-9.5) 3.02 6.98 -34.19 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.02 6.1 -35.25 2 2 1 20 239.427 5 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidine 3,3-dimethyl-1-[2-[(2S)-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.49 -103.68 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.35 6.31 -29.69 2 2 1 16 211.373 3 ↓
Hi High (pH 8-9.5) 2.35 5.62 -34.8 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-1-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperidine 3,3-dimethyl-1-[2-[(2R)-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.58 -104.32 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.35 6.21 -31.92 2 2 1 16 211.373 3 ↓
Hi High (pH 8-9.5) 2.35 5.71 -35.18 2 2 1 20 211.373 3 ↓

Analogs

42447432
42447432
61822668
61822668
61822669
61822669
62959845
62959845
62959846
62959846

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidine 4-ethyl-1-[2-[(2S)-pyrrolidin-2-…

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.66 -104.31 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.62 6.49 -30.8 2 2 1 16 211.373 4 ↓

Analogs

61822668
61822668
61822669
61822669
62959845
62959845
62959846
62959846
62959916
62959916

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperidine 4-ethyl-1-[2-[(2R)-pyrrolidin-2-…

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.75 -104.52 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.62 6.38 -33.15 2 2 1 16 211.373 4 ↓

Parameters Provided:

ring.id = 16868
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 16868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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